The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
نویسندگان
چکیده
The formulation of quantum dynamical time correlation functions is examined within the context of the path centroid variable in Feynman path integration. This study builds on the centroid-based approach to equilibrium properties developed in the companion paper. The introduction of the centroid perspective into the calculation of real time position correlation functions is outlined and an intriguing quasiclassical role for the centroid variable in real time position correlation functions is identified. This quasiclassical perspective is developed in terms of general interaction potentials, and the computational effort in implementing the method should scale with the size of the system in the same fashion as a classical molecular dynamics calculation. The centroid-based theory is also implemented in several different approaches to calculate general time correlation functions. The theoretical results are illustrated and tested by representative numerical applications.
منابع مشابه
The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics
The formulation of quantum statistical mechanics based on the path centroid variable in Feynman path integration is generalized to a phase space perspective, thereby including the momentum as an independent dynamical variable. By virtue of this approach, operator averages and imaginary time correlation functions can be expressed in terms of an averaging over the multidimensional phase space cen...
متن کاملThe formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on the normal mode path integral molecular dynamics and staging path integral Monte Carlo methods are described to carry out a direct calculation of the force on the centroid variables in the centroi...
متن کاملA History of Feynman’s Sum over Histories in Quantum Mechanics
Exact calculations of Feynman’s path integrals (defined on a time lattice) are mainly based on recurrence integral formulas in which the convolution of two functions having a common feature retains the same feature. Therefore, exactly soluble path integrals in quantum mechanics may be classified by their recurrence integral formula used in the calculation. According to this classification, ther...
متن کاملSystematic Upscaling for Feynman Path Integrals A Progress Report
The path integral approach was introduced by Feynman in his seminal paper (Feynman, 1948). It provides an alternative formulation of time-dependent quantum mechanics, equivalent to that of Schrödinger. Since its inception, the path integral has found innumerable applications in many areas of physics and chemistry. The reasons for its popularity are numerous. First, the path integral formulation...
متن کاملBayesian Approach to Inverse Quantum Statistics: Reconstruction of Potentials in the Feynman Path Integral Representation of Quantum Theory
The Feynman path integral representation of quantum theory is used in a non–parametric Bayesian approach to determine quantum potentials from measurements on a canonical ensemble. This representation allows to study explicitly the classical and semiclassical limits and provides a unified description in terms of functional integrals: the Feynman path integral for the statistical operator, and th...
متن کامل